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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,30 @@ | ||
| quartz-scf.out_1cpu:! total energy = -216.30522592 Ry | ||
| quartz-scf.out_4cpu:! total energy = -216.30522592 Ry | ||
| quartz-scf.out_4cpu_2pool:! total energy = -216.30522592 Ry | ||
| quartz-efg.out_1cpu: Si 1 Q= 1.0000 1e-30 m^2 Cq= 0.1913 MHz eta= 0.68466 | ||
| quartz-efg.out_1cpu: Si 2 Q= 1.0000 1e-30 m^2 Cq= 0.1913 MHz eta= 0.68466 | ||
| quartz-efg.out_1cpu: Si 3 Q= 1.0000 1e-30 m^2 Cq= 0.1916 MHz eta= 0.68332 | ||
| quartz-efg.out_1cpu: O 4 Q= 2.5500 1e-30 m^2 Cq= 5.2946 MHz eta= 0.20446 | ||
| quartz-efg.out_1cpu: O 5 Q= 2.5500 1e-30 m^2 Cq= 5.2942 MHz eta= 0.20445 | ||
| quartz-efg.out_1cpu: O 6 Q= 2.5500 1e-30 m^2 Cq= 5.2944 MHz eta= 0.20413 | ||
| quartz-efg.out_1cpu: O 7 Q= 2.5500 1e-30 m^2 Cq= 5.2946 MHz eta= 0.20446 | ||
| quartz-efg.out_1cpu: O 8 Q= 2.5500 1e-30 m^2 Cq= 5.2942 MHz eta= 0.20445 | ||
| quartz-efg.out_1cpu: O 9 Q= 2.5500 1e-30 m^2 Cq= 5.2944 MHz eta= 0.20413 | ||
| quartz-efg.out_4cpu: Si 1 Q= 1.0000 1e-30 m^2 Cq= 0.1913 MHz eta= 0.68465 | ||
| quartz-efg.out_4cpu: Si 2 Q= 1.0000 1e-30 m^2 Cq= 0.1913 MHz eta= 0.68465 | ||
| quartz-efg.out_4cpu: Si 3 Q= 1.0000 1e-30 m^2 Cq= 0.1916 MHz eta= 0.68332 | ||
| quartz-efg.out_4cpu: O 4 Q= 2.5500 1e-30 m^2 Cq= 5.2946 MHz eta= 0.20446 | ||
| quartz-efg.out_4cpu: O 5 Q= 2.5500 1e-30 m^2 Cq= 5.2942 MHz eta= 0.20445 | ||
| quartz-efg.out_4cpu: O 6 Q= 2.5500 1e-30 m^2 Cq= 5.2944 MHz eta= 0.20413 | ||
| quartz-efg.out_4cpu: O 7 Q= 2.5500 1e-30 m^2 Cq= 5.2946 MHz eta= 0.20446 | ||
| quartz-efg.out_4cpu: O 8 Q= 2.5500 1e-30 m^2 Cq= 5.2942 MHz eta= 0.20445 | ||
| quartz-efg.out_4cpu: O 9 Q= 2.5500 1e-30 m^2 Cq= 5.2944 MHz eta= 0.20413 | ||
| quartz-efg.out_4cpu_2pool: Si 1 Q= 1.0000 1e-30 m^2 Cq= 0.1913 MHz eta= 0.68465 | ||
| quartz-efg.out_4cpu_2pool: Si 2 Q= 1.0000 1e-30 m^2 Cq= 0.1913 MHz eta= 0.68465 | ||
| quartz-efg.out_4cpu_2pool: Si 3 Q= 1.0000 1e-30 m^2 Cq= 0.1916 MHz eta= 0.68333 | ||
| quartz-efg.out_4cpu_2pool: O 4 Q= 2.5500 1e-30 m^2 Cq= 5.2946 MHz eta= 0.20446 | ||
| quartz-efg.out_4cpu_2pool: O 5 Q= 2.5500 1e-30 m^2 Cq= 5.2942 MHz eta= 0.20445 | ||
| quartz-efg.out_4cpu_2pool: O 6 Q= 2.5500 1e-30 m^2 Cq= 5.2944 MHz eta= 0.20413 | ||
| quartz-efg.out_4cpu_2pool: O 7 Q= 2.5500 1e-30 m^2 Cq= 5.2946 MHz eta= 0.20446 | ||
| quartz-efg.out_4cpu_2pool: O 8 Q= 2.5500 1e-30 m^2 Cq= 5.2942 MHz eta= 0.20445 | ||
| quartz-efg.out_4cpu_2pool: O 9 Q= 2.5500 1e-30 m^2 Cq= 5.2944 MHz eta= 0.20413 |
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| Original file line number | Diff line number | Diff line change |
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| &inputgipaw | ||
| job = 'efg' | ||
| prefix = 'quartz' | ||
| tmp_dir = '/tmp/ceresoli/' | ||
| verbosity = 'high' | ||
| spline_ps = .true. | ||
| Q_efg(1) = 1.0 ! fake value for 29Si | ||
| Q_efg(2) = 2.55 ! 17O | ||
| / | ||
|
|
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,49 @@ | ||
| &control | ||
| calculation = 'scf' | ||
| prefix = 'quartz' | ||
| restart_mode = 'from_scratch' | ||
| tstress = .true. | ||
| tprnfor = .true. | ||
| pseudo_dir = './pseudo/' | ||
| outdir = '/tmp/ceresoli/' | ||
| verbosity = 'high' | ||
| / | ||
| &system | ||
| ibrav = 0 | ||
| celldm(1) = 4.6415377 | ||
| nat = 9 | ||
| ntyp = 2 | ||
| ecutwfc = 50 | ||
| spline_ps = .true. | ||
| / | ||
| &electrons | ||
| diagonalization = 'david' | ||
| diago_thr_init = 1e-4 | ||
| mixing_mode = 'plain' | ||
| mixing_beta = 0.7 | ||
| conv_thr = 1e-10 | ||
| / | ||
|
|
||
| ATOMIC_SPECIES | ||
| Si 28.086 Si.pbe-tm-gipaw.UPF | ||
| O 15.999 O.pbe-tm-gipaw.UPF | ||
|
|
||
| ATOMIC_POSITIONS crystal | ||
| Si 0.4701 0.0000 0.3333333333 | ||
| Si 0.0000 0.4701 0.6666666667 | ||
| Si -0.4701 -0.4701 0.0000000000 | ||
| O 0.4139 0.2674 0.2144 | ||
| O -0.2674 0.1465 0.5477333333 | ||
| O -0.1465 -0.4139 0.8810666667 | ||
| O 0.2674 0.4139 -0.2144 | ||
| O 0.1465 -0.2674 0.4522666667 | ||
| O -0.4139 -0.1465 0.1189333333 | ||
|
|
||
| CELL_PARAMETERS cubic | ||
| 1.0000000 -1.7320581 0.0000000 | ||
| 1.0000000 1.7320581 0.0000000 | ||
| 0.0000000 0.0000000 2.2000000 | ||
|
|
||
| K_POINTS automatic | ||
| 3 3 3 1 1 1 | ||
|
|
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